Molecule

ID:21645

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂
Molecular Mass
222.28352
Exact Mass
222.13682783
Charge
0
InChI
InChI=1S/C12H18N2O2/c1-8(2)10-5-4-9(3)6-11(10)16-7-12(15)14-13/h4-6,8H,7,13H2,1-3H3,(H,14,15)
InChIKey
XNNCMHHVTBHQHS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1cc(C)ccc1C(C)C
Isomeric Smiles
c1(c(ccc(c1)C)C(C)C)OCC(=O)NN
Calculated Properties
JChem
Acid pKa
12.610985
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9471521
LogD (pH = 7.4)
1.9485497
Log P
1.9485701
Molar Refractivity
64.1441
Polarizability
24.532345
Polar Surface Area
64.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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